(2E,4E,6Z)-5-[4-[(1E,3E)-2-fluoro-1-(4-methylpent-3-en-2-ylideneamino)penta-1,3-dienyl]phenyl]-N,N-dimethylocta-2,4,6-trien-2-amine

C27H35FN2 — CID 137383132

IUPAC(2E,4E,6Z)-5-[4-[(1E,3E)-2-fluoro-1-(4-methylpent-3-en-2-ylideneamino)penta-1,3-dienyl]phenyl]-N,N-dimethylocta-2,4,6-trien-2-amine
SMILESC/C=C\C(=C/C=C(\C)N(C)C)c1ccc(C(/N=C(\C)C=C(C)C)=C(F)/C=C/C)cc1
InChIInChI=1S/C27H35FN2/c1-9-11-23(14-13-22(6)30(7)8)24-15-17-25(18-16-24)27(26(28)12-10-2)29-21(5)19-20(3)4/h9-19H,1-8H3/b11-9-,12-10+,22-13+,23-14+,27-26+,29-21+
InChIKeyHXUVZPSTJKDUGC-YDHQQCKWSA-N
MW406.59 g/mol
LogP7.75
Rot. Bonds8

About (2E,4E,6Z)-5-[4-[(1E,3E)-2-fluoro-1-(4-methylpent-3-en-2-ylideneamino)penta-1,3-dienyl]phenyl]-N,N-dimethylocta-2,4,6-trien-2-amine

(2E,4E,6Z)-5-[4-[(1E,3E)-2-fluoro-1-(4-methylpent-3-en-2-ylideneamino)penta-1,3-dienyl]phenyl]-N,N-dimethylocta-2,4,6-trien-2-amine (PubChem CID 137383132) has the molecular formula C27H35FN2 and a molecular weight of 406.59 g/mol. Its IUPAC name is (2E,4E,6Z)-5-[4-[(1E,3E)-2-fluoro-1-(4-methylpent-3-en-2-ylideneamino)penta-1,3-dienyl]phenyl]-N,N-dimethylocta-2,4,6-trien-2-amine.

Molecular Properties

Compound Name(2E,4E,6Z)-5-[4-[(1E,3E)-2-fluoro-1-(4-methylpent-3-en-2-ylideneamino)penta-1,3-dienyl]phenyl]-N,N-dimethylocta-2,4,6-trien-2-amine
PubChem CID137383132
Molecular FormulaC27H35FN2
Molecular Weight406.59 g/mol
Exact Mass406.28
IUPAC Name(2E,4E,6Z)-5-[4-[(1E,3E)-2-fluoro-1-(4-methylpent-3-en-2-ylideneamino)penta-1,3-dienyl]phenyl]-N,N-dimethylocta-2,4,6-trien-2-amine
SMILESC/C=C\C(=C/C=C(\C)N(C)C)c1ccc(C(/N=C(\C)C=C(C)C)=C(F)/C=C/C)cc1
InChIInChI=1S/C27H35FN2/c1-9-11-23(14-13-22(6)30(7)8)24-15-17-25(18-16-24)27(26(28)12-10-2)29-21(5)19-20(3)4/h9-19H,1-8H3/b11-9-,12-10+,22-13+,23-14+,27-26+,29-21+
InChIKeyHXUVZPSTJKDUGC-YDHQQCKWSA-N
XLogP7.75
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.59
LogP ≤ 57.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4E,6Z)-5-[4-[(1E,3E)-2-fluoro-1-(4-methylpent-3-en-2-ylideneamino)penta-1,3-dienyl]phenyl]-N,N-dimethylocta-2,4,6-trien-2-amine?
The IUPAC name of (2E,4E,6Z)-5-[4-[(1E,3E)-2-fluoro-1-(4-methylpent-3-en-2-ylideneamino)penta-1,3-dienyl]phenyl]-N,N-dimethylocta-2,4,6-trien-2-amine (CID 137383132) is (2E,4E,6Z)-5-[4-[(1E,3E)-2-fluoro-1-(4-methylpent-3-en-2-ylideneamino)penta-1,3-dienyl]phenyl]-N,N-dimethylocta-2,4,6-trien-2-amine.
What is the SMILES notation for (2E,4E,6Z)-5-[4-[(1E,3E)-2-fluoro-1-(4-methylpent-3-en-2-ylideneamino)penta-1,3-dienyl]phenyl]-N,N-dimethylocta-2,4,6-trien-2-amine?
The canonical SMILES for (2E,4E,6Z)-5-[4-[(1E,3E)-2-fluoro-1-(4-methylpent-3-en-2-ylideneamino)penta-1,3-dienyl]phenyl]-N,N-dimethylocta-2,4,6-trien-2-amine is C/C=C\C(=C/C=C(\C)N(C)C)c1ccc(C(/N=C(\C)C=C(C)C)=C(F)/C=C/C)cc1.
What is the InChIKey of (2E,4E,6Z)-5-[4-[(1E,3E)-2-fluoro-1-(4-methylpent-3-en-2-ylideneamino)penta-1,3-dienyl]phenyl]-N,N-dimethylocta-2,4,6-trien-2-amine?
The InChIKey is HXUVZPSTJKDUGC-YDHQQCKWSA-N. The full InChI is InChI=1S/C27H35FN2/c1-9-11-23(14-13-22(6)30(7)8)24-15-17-25(18-16-24)27(26(28)12-10-2)29-21(5)19-20(3)4/h9-19H,1-8H3/b11-9-,12-10+,22-13+,23-14+,27-26+,29-21+.
What are the key properties of (2E,4E,6Z)-5-[4-[(1E,3E)-2-fluoro-1-(4-methylpent-3-en-2-ylideneamino)penta-1,3-dienyl]phenyl]-N,N-dimethylocta-2,4,6-trien-2-amine?
(2E,4E,6Z)-5-[4-[(1E,3E)-2-fluoro-1-(4-methylpent-3-en-2-ylideneamino)penta-1,3-dienyl]phenyl]-N,N-dimethylocta-2,4,6-trien-2-amine has a molecular weight of 406.59 g/mol, XLogP of 7.75, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6Z)-5-[4-[(1E,3E)-2-fluoro-1-(4-methylpent-3-en-2-ylideneamino)penta-1,3-dienyl]phenyl]-N,N-dimethylocta-2,4,6-trien-2-amine is sourced from PubChem (CID 137383132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).